have to wrap delta with np.array to make sure it is ndarray and result stays CoordinateFrame

src/mdevaluate/pbc.py

@@ -149,32 +149,21 @@ def nojump(frame: CoordinateFrame, usecache: bool = True) -> CoordinateFrame:
             i0 = 0
             delta = 0
 
-        delta = (
+        delta = (delta
-            delta
+            + np.vstack(
-            + np.array(
+                [m[i0 : abstep + 1].sum(axis=0) for m in reader.nojump_matrices]
-                np.vstack(
+            ).T)
-                    [m[i0 : abstep + 1].sum(axis=0) for m in reader.nojump_matrices]
-                ).T
-            )
-            @ frame.box
-        )
 
         reader._nojump_cache[abstep] = delta
         while len(reader._nojump_cache) > NOJUMP_CACHESIZE:
             reader._nojump_cache.popitem(last=False)
-        delta = delta[selection, :]
     else:
-        delta = (
+        delta = np.vstack(
-            np.array(
+                [m[: frame.step + 1, selection].sum(axis=0) for m in reader.nojump_matrices]
-                np.vstack(
-                    [
-                        m[: frame.step + 1, selection].sum(axis=0)
-                        for m in reader.nojump_matrices
-                    ]
                 ).T
-            )
+    
-            @ frame.box
+    delta = delta[selection, :]
-        )
+    delta = np.array(delta @ frame.box)
     return frame - delta